methyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate

C22H28ClN3O7S — CID 10301325

IUPACmethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate
SMILESCOC(=O)CN([C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)S(=O)(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O7S/c1-16(21(28)24-10-12-33-13-11-24)25-9-7-19(22(25)29)26(15-20(27)32-2)34(30,31)14-8-17-3-5-18(23)6-4-17/h3-6,8,14,16,19H,7,9-13,15H2,1-2H3/b14-8+/t16-,19-/m0/s1
InChIKeyZLGPXHQZLGUYEO-WTCBMFSRSA-N
MW514.00 g/mol
LogP0.96
Rot. Bonds8

About methyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate

methyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate (PubChem CID 10301325) has the molecular formula C22H28ClN3O7S and a molecular weight of 514.00 g/mol. Its IUPAC name is methyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate
PubChem CID10301325
Molecular FormulaC22H28ClN3O7S
Molecular Weight514.00 g/mol
Exact Mass513.13
IUPAC Namemethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate
SMILESCOC(=O)CN([C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)S(=O)(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O7S/c1-16(21(28)24-10-12-33-13-11-24)25-9-7-19(22(25)29)26(15-20(27)32-2)34(30,31)14-8-17-3-5-18(23)6-4-17/h3-6,8,14,16,19H,7,9-13,15H2,1-2H3/b14-8+/t16-,19-/m0/s1
InChIKeyZLGPXHQZLGUYEO-WTCBMFSRSA-N
XLogP0.96
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate?
The IUPAC name of methyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate (CID 10301325) is methyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate?
The canonical SMILES for methyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate is COC(=O)CN([C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)S(=O)(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate?
The InChIKey is ZLGPXHQZLGUYEO-WTCBMFSRSA-N. The full InChI is InChI=1S/C22H28ClN3O7S/c1-16(21(28)24-10-12-33-13-11-24)25-9-7-19(22(25)29)26(15-20(27)32-2)34(30,31)14-8-17-3-5-18(23)6-4-17/h3-6,8,14,16,19H,7,9-13,15H2,1-2H3/b14-8+/t16-,19-/m0/s1.
What are the key properties of methyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate?
methyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate has a molecular weight of 514.00 g/mol, XLogP of 0.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetate is sourced from PubChem (CID 10301325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).